USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 169 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 134 CYS SG : rot -168:sc= -2.1 USER MOD Set 1.2: A 137 CYS SG : rot -102:sc= -8.41! USER MOD Set 1.3: A 150 HIS : no HE2:sc= -3.02! C(o=-16!,f=-27!) USER MOD Set 1.4: A 155 HIS : no HE2:sc= -2.16 K(o=-16,f=-21!) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN :FLIP amide:sc= -2.47! C(o=-5.4!,f=-2.5!) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 153 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 132 3.995 2.533 5.283 1.00 0.00 N ATOM 34 CA TYR A 132 5.186 1.723 5.474 1.00 0.00 C ATOM 35 C TYR A 132 5.042 0.818 6.700 1.00 0.00 C ATOM 36 O TYR A 132 5.446 1.188 7.800 1.00 0.00 O ATOM 37 CB TYR A 132 6.332 2.708 5.714 1.00 0.00 C ATOM 38 CG TYR A 132 6.478 3.770 4.623 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.022 3.433 3.401 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.066 5.065 4.862 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.161 4.432 2.374 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.204 6.065 3.834 1.00 0.00 C ATOM 43 CZ TYR A 132 6.745 5.700 2.640 1.00 0.00 C ATOM 44 OH TYR A 132 6.874 6.644 1.670 1.00 0.00 O ATOM 0 HA TYR A 132 5.359 1.084 4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.176 3.205 6.672 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.266 2.151 5.792 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.344 2.419 3.215 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.640 5.329 5.819 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.586 4.181 1.414 1.00 0.00 H new ATOM 0 HE2 TYR A 132 5.885 7.082 4.007 1.00 0.00 H new ATOM 0 HH TYR A 132 6.535 7.502 2.001 1.00 0.00 H new ATOM 54 N ALA A 133 4.466 -0.352 6.467 1.00 0.00 N ATOM 55 CA ALA A 133 4.264 -1.313 7.537 1.00 0.00 C ATOM 56 C ALA A 133 4.624 -2.713 7.035 1.00 0.00 C ATOM 57 O ALA A 133 4.078 -3.176 6.036 1.00 0.00 O ATOM 58 CB ALA A 133 2.820 -1.226 8.036 1.00 0.00 C ATOM 0 H ALA A 133 4.133 -0.656 5.552 1.00 0.00 H new ATOM 0 HA ALA A 133 4.915 -1.088 8.382 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.668 -1.947 8.839 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.624 -0.221 8.409 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.138 -1.448 7.216 1.00 0.00 H new ATOM 64 N CYS A 134 5.540 -3.347 7.753 1.00 0.00 N ATOM 65 CA CYS A 134 5.979 -4.684 7.392 1.00 0.00 C ATOM 66 C CYS A 134 4.826 -5.655 7.654 1.00 0.00 C ATOM 67 O CYS A 134 4.448 -5.881 8.803 1.00 0.00 O ATOM 68 CB CYS A 134 7.247 -5.087 8.148 1.00 0.00 C ATOM 69 SG CYS A 134 8.075 -6.472 7.288 1.00 0.00 S ATOM 0 H CYS A 134 5.990 -2.960 8.582 1.00 0.00 H new ATOM 0 HA CYS A 134 6.242 -4.710 6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.924 -4.236 8.219 1.00 0.00 H new ATOM 0 HB3 CYS A 134 6.995 -5.380 9.167 1.00 0.00 H new ATOM 0 HG CYS A 134 8.995 -6.973 8.058 1.00 0.00 H new ATOM 74 N GLY A 135 4.298 -6.204 6.570 1.00 0.00 N ATOM 75 CA GLY A 135 3.195 -7.145 6.667 1.00 0.00 C ATOM 76 C GLY A 135 3.675 -8.497 7.203 1.00 0.00 C ATOM 77 O GLY A 135 2.892 -9.439 7.308 1.00 0.00 O ATOM 0 H GLY A 135 4.614 -6.015 5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.424 -6.742 7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.739 -7.279 5.686 1.00 0.00 H new ATOM 81 N LEU A 136 4.959 -8.548 7.525 1.00 0.00 N ATOM 82 CA LEU A 136 5.552 -9.767 8.046 1.00 0.00 C ATOM 83 C LEU A 136 5.538 -9.723 9.575 1.00 0.00 C ATOM 84 O LEU A 136 4.888 -10.546 10.218 1.00 0.00 O ATOM 85 CB LEU A 136 6.944 -9.985 7.449 1.00 0.00 C ATOM 86 CG LEU A 136 6.998 -10.203 5.935 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.788 -9.088 5.248 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.552 -11.590 5.601 1.00 0.00 C ATOM 0 H LEU A 136 5.605 -7.764 7.435 1.00 0.00 H new ATOM 0 HA LEU A 136 4.964 -10.634 7.746 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.562 -9.121 7.694 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.396 -10.849 7.937 1.00 0.00 H new ATOM 0 HG LEU A 136 5.980 -10.161 5.547 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.811 -9.267 4.173 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.310 -8.129 5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.807 -9.072 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.580 -11.720 4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.560 -11.686 6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.911 -12.354 6.041 1.00 0.00 H new ATOM 96 N CYS A 137 6.267 -8.755 10.113 1.00 0.00 N ATOM 97 CA CYS A 137 6.346 -8.593 11.555 1.00 0.00 C ATOM 98 C CYS A 137 5.233 -7.640 11.994 1.00 0.00 C ATOM 99 O CYS A 137 4.899 -7.572 13.176 1.00 0.00 O ATOM 100 CB CYS A 137 7.727 -8.100 11.993 1.00 0.00 C ATOM 101 SG CYS A 137 8.139 -6.542 11.126 1.00 0.00 S ATOM 0 H CYS A 137 6.807 -8.076 9.577 1.00 0.00 H new ATOM 0 HA CYS A 137 6.207 -9.559 12.041 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.740 -7.940 13.071 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.479 -8.858 11.774 1.00 0.00 H new ATOM 0 HG CYS A 137 8.965 -6.792 10.153 1.00 0.00 H new ATOM 106 N ASN A 138 4.692 -6.925 11.019 1.00 0.00 N ATOM 107 CA ASN A 138 3.623 -5.978 11.290 1.00 0.00 C ATOM 108 C ASN A 138 4.230 -4.614 11.624 1.00 0.00 C ATOM 109 O ASN A 138 3.541 -3.597 11.580 1.00 0.00 O ATOM 110 CB ASN A 138 2.781 -6.426 12.485 1.00 0.00 C ATOM 111 CG ASN A 138 3.162 -5.651 13.747 1.00 0.00 C ATOM 112 OD1 ASN A 138 2.694 -4.406 13.781 1.00 0.00 O flip ATOM 113 ND2 ASN A 138 3.838 -6.150 14.633 1.00 0.00 N flip ATOM 0 H ASN A 138 4.974 -6.982 10.040 1.00 0.00 H new ATOM 0 HA ASN A 138 2.990 -5.920 10.404 1.00 0.00 H new ATOM 0 HB2 ASN A 138 1.724 -6.274 12.266 1.00 0.00 H new ATOM 0 HB3 ASN A 138 2.922 -7.494 12.653 1.00 0.00 H new ATOM 0 HD21 ASN A 138 4.166 -7.112 14.544 1.00 0.00 H new ATOM 0 HD22 ASN A 138 4.075 -5.605 15.462 1.00 0.00 H new ATOM 119 N ARG A 139 5.514 -4.637 11.950 1.00 0.00 N ATOM 120 CA ARG A 139 6.222 -3.414 12.291 1.00 0.00 C ATOM 121 C ARG A 139 5.997 -2.352 11.213 1.00 0.00 C ATOM 122 O ARG A 139 5.729 -2.682 10.058 1.00 0.00 O ATOM 123 CB ARG A 139 7.723 -3.670 12.441 1.00 0.00 C ATOM 124 CG ARG A 139 8.016 -4.499 13.692 1.00 0.00 C ATOM 125 CD ARG A 139 9.437 -4.243 14.199 1.00 0.00 C ATOM 126 NE ARG A 139 9.623 -2.801 14.477 1.00 0.00 N ATOM 127 CZ ARG A 139 10.730 -2.279 15.020 1.00 0.00 C ATOM 128 NH1 ARG A 139 11.894 -2.335 14.357 1.00 0.00 N ATOM 129 NH2 ARG A 139 10.675 -1.699 16.227 1.00 0.00 N ATOM 0 H ARG A 139 6.083 -5.483 11.985 1.00 0.00 H new ATOM 0 HA ARG A 139 5.829 -3.058 13.243 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.096 -4.191 11.560 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.254 -2.720 12.498 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.297 -4.252 14.473 1.00 0.00 H new ATOM 0 HG3 ARG A 139 7.891 -5.558 13.468 1.00 0.00 H new ATOM 0 HD2 ARG A 139 9.619 -4.823 15.104 1.00 0.00 H new ATOM 0 HD3 ARG A 139 10.162 -4.575 13.456 1.00 0.00 H new ATOM 0 HE ARG A 139 8.861 -2.166 14.240 1.00 0.00 H new ATOM 0 HH11 ARG A 139 11.937 -2.776 13.438 1.00 0.00 H new ATOM 0 HH12 ARG A 139 12.737 -1.937 14.772 1.00 0.00 H new ATOM 0 HH21 ARG A 139 9.790 -1.655 16.732 1.00 0.00 H new ATOM 0 HH22 ARG A 139 11.518 -1.301 16.641 1.00 0.00 H new ATOM 141 N ALA A 140 6.115 -1.100 11.628 1.00 0.00 N ATOM 142 CA ALA A 140 5.927 0.013 10.712 1.00 0.00 C ATOM 143 C ALA A 140 6.950 1.106 11.028 1.00 0.00 C ATOM 144 O ALA A 140 7.272 1.342 12.192 1.00 0.00 O ATOM 145 CB ALA A 140 4.486 0.516 10.808 1.00 0.00 C ATOM 0 H ALA A 140 6.338 -0.831 12.586 1.00 0.00 H new ATOM 0 HA ALA A 140 6.092 -0.305 9.683 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.345 1.351 10.121 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.801 -0.290 10.545 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.283 0.846 11.827 1.00 0.00 H new ATOM 151 N PHE A 141 7.432 1.745 9.972 1.00 0.00 N ATOM 152 CA PHE A 141 8.411 2.808 10.124 1.00 0.00 C ATOM 153 C PHE A 141 7.962 4.075 9.393 1.00 0.00 C ATOM 154 O PHE A 141 6.961 4.062 8.678 1.00 0.00 O ATOM 155 CB PHE A 141 9.714 2.308 9.498 1.00 0.00 C ATOM 156 CG PHE A 141 10.178 0.948 10.027 1.00 0.00 C ATOM 157 CD1 PHE A 141 9.694 -0.196 9.473 1.00 0.00 C ATOM 158 CD2 PHE A 141 11.071 0.885 11.049 1.00 0.00 C ATOM 159 CE1 PHE A 141 10.123 -1.458 9.963 1.00 0.00 C ATOM 160 CE2 PHE A 141 11.500 -0.377 11.539 1.00 0.00 C ATOM 161 CZ PHE A 141 11.018 -1.522 10.986 1.00 0.00 C ATOM 0 H PHE A 141 7.163 1.547 9.008 1.00 0.00 H new ATOM 0 HA PHE A 141 8.534 3.053 11.179 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.584 2.241 8.418 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.498 3.043 9.679 1.00 0.00 H new ATOM 0 HD1 PHE A 141 8.984 -0.145 8.661 1.00 0.00 H new ATOM 0 HD2 PHE A 141 11.454 1.794 11.488 1.00 0.00 H new ATOM 0 HE1 PHE A 141 9.739 -2.367 9.524 1.00 0.00 H new ATOM 0 HE2 PHE A 141 12.210 -0.427 12.352 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.345 -2.481 11.358 1.00 0.00 H new ATOM 171 N THR A 142 8.724 5.140 9.599 1.00 0.00 N ATOM 172 CA THR A 142 8.416 6.412 8.969 1.00 0.00 C ATOM 173 C THR A 142 8.803 6.382 7.489 1.00 0.00 C ATOM 174 O THR A 142 8.022 6.789 6.631 1.00 0.00 O ATOM 175 CB THR A 142 9.125 7.514 9.759 1.00 0.00 C ATOM 176 OG1 THR A 142 8.464 7.516 11.022 1.00 0.00 O ATOM 177 CG2 THR A 142 8.852 8.909 9.194 1.00 0.00 C ATOM 0 H THR A 142 9.553 5.147 10.193 1.00 0.00 H new ATOM 0 HA THR A 142 7.345 6.614 8.989 1.00 0.00 H new ATOM 0 HB THR A 142 10.199 7.326 9.759 1.00 0.00 H new ATOM 0 HG1 THR A 142 8.862 8.201 11.599 1.00 0.00 H new ATOM 0 HG21 THR A 142 9.379 9.653 9.792 1.00 0.00 H new ATOM 0 HG22 THR A 142 9.201 8.959 8.163 1.00 0.00 H new ATOM 0 HG23 THR A 142 7.781 9.111 9.225 1.00 0.00 H new ATOM 183 N ARG A 143 10.010 5.896 7.235 1.00 0.00 N ATOM 184 CA ARG A 143 10.509 5.807 5.874 1.00 0.00 C ATOM 185 C ARG A 143 10.480 4.356 5.391 1.00 0.00 C ATOM 186 O ARG A 143 10.326 3.434 6.193 1.00 0.00 O ATOM 187 CB ARG A 143 11.939 6.342 5.776 1.00 0.00 C ATOM 188 CG ARG A 143 12.165 7.487 6.764 1.00 0.00 C ATOM 189 CD ARG A 143 13.316 7.168 7.720 1.00 0.00 C ATOM 190 NE ARG A 143 14.599 7.618 7.136 1.00 0.00 N ATOM 191 CZ ARG A 143 15.530 6.791 6.641 1.00 0.00 C ATOM 192 NH1 ARG A 143 16.349 6.130 7.470 1.00 0.00 N ATOM 193 NH2 ARG A 143 15.643 6.625 5.316 1.00 0.00 N ATOM 0 H ARG A 143 10.656 5.560 7.949 1.00 0.00 H new ATOM 0 HA ARG A 143 9.861 6.416 5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.647 5.538 5.978 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.132 6.689 4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.385 8.405 6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.253 7.665 7.334 1.00 0.00 H new ATOM 0 HD2 ARG A 143 13.151 7.660 8.678 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.352 6.096 7.914 1.00 0.00 H new ATOM 0 HE ARG A 143 14.786 8.620 7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 143 16.264 6.256 8.479 1.00 0.00 H new ATOM 0 HH12 ARG A 143 17.057 5.501 7.093 1.00 0.00 H new ATOM 0 HH21 ARG A 143 15.020 7.128 4.684 1.00 0.00 H new ATOM 0 HH22 ARG A 143 16.352 5.995 4.939 1.00 0.00 H new ATOM 205 N ARG A 144 10.633 4.196 4.085 1.00 0.00 N ATOM 206 CA ARG A 144 10.627 2.872 3.487 1.00 0.00 C ATOM 207 C ARG A 144 11.942 2.149 3.784 1.00 0.00 C ATOM 208 O ARG A 144 11.942 0.965 4.117 1.00 0.00 O ATOM 209 CB ARG A 144 10.429 2.953 1.972 1.00 0.00 C ATOM 210 CG ARG A 144 9.622 1.757 1.459 1.00 0.00 C ATOM 211 CD ARG A 144 9.388 1.859 -0.049 1.00 0.00 C ATOM 212 NE ARG A 144 8.176 1.099 -0.426 1.00 0.00 N ATOM 213 CZ ARG A 144 7.987 0.532 -1.625 1.00 0.00 C ATOM 214 NH1 ARG A 144 8.338 1.189 -2.740 1.00 0.00 N ATOM 215 NH2 ARG A 144 7.450 -0.692 -1.711 1.00 0.00 N ATOM 0 H ARG A 144 10.762 4.962 3.424 1.00 0.00 H new ATOM 0 HA ARG A 144 9.796 2.316 3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 144 9.914 3.879 1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.399 2.981 1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 144 10.152 0.832 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.664 1.711 1.977 1.00 0.00 H new ATOM 0 HD2 ARG A 144 9.276 2.904 -0.338 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.253 1.470 -0.587 1.00 0.00 H new ATOM 0 HE ARG A 144 7.438 1.000 0.271 1.00 0.00 H new ATOM 0 HH11 ARG A 144 8.749 2.120 -2.675 1.00 0.00 H new ATOM 0 HH12 ARG A 144 8.194 0.757 -3.653 1.00 0.00 H new ATOM 0 HH21 ARG A 144 7.185 -1.193 -0.863 1.00 0.00 H new ATOM 0 HH22 ARG A 144 7.306 -1.123 -2.624 1.00 0.00 H new ATOM 227 N ASP A 145 13.031 2.892 3.653 1.00 0.00 N ATOM 228 CA ASP A 145 14.350 2.336 3.903 1.00 0.00 C ATOM 229 C ASP A 145 14.307 1.482 5.173 1.00 0.00 C ATOM 230 O ASP A 145 14.785 0.350 5.180 1.00 0.00 O ATOM 231 CB ASP A 145 15.384 3.445 4.114 1.00 0.00 C ATOM 232 CG ASP A 145 15.423 4.032 5.526 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.342 4.443 6.001 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.533 4.056 6.100 1.00 0.00 O ATOM 0 H ASP A 145 13.027 3.874 3.377 1.00 0.00 H new ATOM 0 HA ASP A 145 14.634 1.738 3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.371 3.051 3.873 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.181 4.250 3.408 1.00 0.00 H new ATOM 239 N LEU A 146 13.729 2.060 6.217 1.00 0.00 N ATOM 240 CA LEU A 146 13.617 1.366 7.488 1.00 0.00 C ATOM 241 C LEU A 146 12.845 0.062 7.286 1.00 0.00 C ATOM 242 O LEU A 146 13.133 -0.941 7.938 1.00 0.00 O ATOM 243 CB LEU A 146 13.006 2.285 8.547 1.00 0.00 C ATOM 244 CG LEU A 146 13.993 3.138 9.347 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.096 3.691 8.444 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.266 4.247 10.110 1.00 0.00 C ATOM 0 H LEU A 146 13.334 3.000 6.208 1.00 0.00 H new ATOM 0 HA LEU A 146 14.604 1.097 7.864 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.297 2.951 8.056 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.437 1.672 9.246 1.00 0.00 H new ATOM 0 HG LEU A 146 14.474 2.500 10.088 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.784 4.293 9.037 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.640 2.865 7.986 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.652 4.310 7.664 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.990 4.838 10.670 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.741 4.890 9.404 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.548 3.804 10.800 1.00 0.00 H new ATOM 254 N LEU A 147 11.880 0.115 6.380 1.00 0.00 N ATOM 255 CA LEU A 147 11.064 -1.050 6.084 1.00 0.00 C ATOM 256 C LEU A 147 11.893 -2.058 5.285 1.00 0.00 C ATOM 257 O LEU A 147 11.818 -3.261 5.528 1.00 0.00 O ATOM 258 CB LEU A 147 9.766 -0.633 5.389 1.00 0.00 C ATOM 259 CG LEU A 147 9.078 -1.713 4.552 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.613 -2.876 5.430 1.00 0.00 C ATOM 261 CD2 LEU A 147 7.930 -1.120 3.731 1.00 0.00 C ATOM 0 H LEU A 147 11.645 0.948 5.840 1.00 0.00 H new ATOM 0 HA LEU A 147 10.760 -1.546 7.006 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.065 -0.288 6.149 1.00 0.00 H new ATOM 0 HB3 LEU A 147 9.980 0.218 4.743 1.00 0.00 H new ATOM 0 HG LEU A 147 9.806 -2.114 3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.127 -3.629 4.809 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.473 -3.319 5.932 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.907 -2.510 6.175 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.457 -1.908 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.195 -0.676 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.320 -0.354 3.061 1.00 0.00 H new ATOM 269 N ILE A 148 12.666 -1.529 4.346 1.00 0.00 N ATOM 270 CA ILE A 148 13.508 -2.367 3.511 1.00 0.00 C ATOM 271 C ILE A 148 14.586 -3.023 4.376 1.00 0.00 C ATOM 272 O ILE A 148 14.564 -4.235 4.586 1.00 0.00 O ATOM 273 CB ILE A 148 14.068 -1.561 2.337 1.00 0.00 C ATOM 274 CG1 ILE A 148 12.943 -0.887 1.548 1.00 0.00 C ATOM 275 CG2 ILE A 148 14.950 -2.435 1.444 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.449 -0.381 0.196 1.00 0.00 C ATOM 0 H ILE A 148 12.726 -0.531 4.146 1.00 0.00 H new ATOM 0 HA ILE A 148 12.923 -3.172 3.066 1.00 0.00 H new ATOM 0 HB ILE A 148 14.700 -0.768 2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.128 -1.594 1.394 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.538 -0.055 2.124 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.335 -1.838 0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.783 -2.827 2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.361 -3.263 1.050 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.630 0.094 -0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.247 0.344 0.354 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.831 -1.219 -0.387 1.00 0.00 H new ATOM 283 N ARG A 149 15.502 -2.195 4.853 1.00 0.00 N ATOM 284 CA ARG A 149 16.586 -2.679 5.691 1.00 0.00 C ATOM 285 C ARG A 149 16.063 -3.711 6.692 1.00 0.00 C ATOM 286 O ARG A 149 16.731 -4.706 6.971 1.00 0.00 O ATOM 287 CB ARG A 149 17.251 -1.531 6.452 1.00 0.00 C ATOM 288 CG ARG A 149 17.749 -0.451 5.490 1.00 0.00 C ATOM 289 CD ARG A 149 19.065 0.156 5.980 1.00 0.00 C ATOM 290 NE ARG A 149 18.797 1.169 7.026 1.00 0.00 N ATOM 291 CZ ARG A 149 19.122 2.464 6.918 1.00 0.00 C ATOM 292 NH1 ARG A 149 19.330 3.004 5.710 1.00 0.00 N ATOM 293 NH2 ARG A 149 19.240 3.220 8.018 1.00 0.00 N ATOM 0 H ARG A 149 15.516 -1.191 4.675 1.00 0.00 H new ATOM 0 HA ARG A 149 17.326 -3.143 5.039 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.541 -1.097 7.156 1.00 0.00 H new ATOM 0 HB3 ARG A 149 18.086 -1.914 7.038 1.00 0.00 H new ATOM 0 HG2 ARG A 149 17.889 -0.880 4.498 1.00 0.00 H new ATOM 0 HG3 ARG A 149 16.996 0.332 5.395 1.00 0.00 H new ATOM 0 HD2 ARG A 149 19.710 -0.627 6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 149 19.596 0.614 5.146 1.00 0.00 H new ATOM 0 HE ARG A 149 18.336 0.862 7.882 1.00 0.00 H new ATOM 0 HH11 ARG A 149 19.241 2.429 4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 149 19.577 3.990 5.628 1.00 0.00 H new ATOM 0 HH21 ARG A 149 19.082 2.809 8.938 1.00 0.00 H new ATOM 0 HH22 ARG A 149 19.488 4.206 7.935 1.00 0.00 H new ATOM 305 N HIS A 150 14.873 -3.438 7.206 1.00 0.00 N ATOM 306 CA HIS A 150 14.252 -4.330 8.171 1.00 0.00 C ATOM 307 C HIS A 150 14.137 -5.732 7.572 1.00 0.00 C ATOM 308 O HIS A 150 14.547 -6.713 8.193 1.00 0.00 O ATOM 309 CB HIS A 150 12.906 -3.772 8.639 1.00 0.00 C ATOM 310 CG HIS A 150 11.966 -4.817 9.190 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.062 -5.308 10.480 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.911 -5.460 8.611 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.105 -6.205 10.660 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.392 -6.298 9.500 1.00 0.00 N ATOM 0 H HIS A 150 14.322 -2.612 6.973 1.00 0.00 H new ATOM 0 HA HIS A 150 14.878 -4.403 9.061 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.084 -3.018 9.406 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.422 -3.268 7.802 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.753 -5.026 11.175 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.558 -5.312 7.601 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.921 -6.765 11.565 1.00 0.00 H new ATOM 322 N ALA A 151 13.575 -5.786 6.373 1.00 0.00 N ATOM 323 CA ALA A 151 13.401 -7.052 5.684 1.00 0.00 C ATOM 324 C ALA A 151 14.768 -7.705 5.470 1.00 0.00 C ATOM 325 O ALA A 151 14.896 -8.926 5.545 1.00 0.00 O ATOM 326 CB ALA A 151 12.655 -6.820 4.369 1.00 0.00 C ATOM 0 H ALA A 151 13.234 -4.972 5.861 1.00 0.00 H new ATOM 0 HA ALA A 151 12.800 -7.735 6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.525 -7.771 3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.678 -6.383 4.577 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.230 -6.141 3.740 1.00 0.00 H new ATOM 332 N GLN A 152 15.757 -6.862 5.208 1.00 0.00 N ATOM 333 CA GLN A 152 17.110 -7.341 4.984 1.00 0.00 C ATOM 334 C GLN A 152 17.835 -7.528 6.318 1.00 0.00 C ATOM 335 O GLN A 152 18.935 -8.076 6.359 1.00 0.00 O ATOM 336 CB GLN A 152 17.883 -6.390 4.067 1.00 0.00 C ATOM 337 CG GLN A 152 17.533 -6.638 2.599 1.00 0.00 C ATOM 338 CD GLN A 152 18.702 -7.289 1.858 1.00 0.00 C ATOM 339 OE1 GLN A 152 18.794 -8.498 1.730 1.00 0.00 O ATOM 340 NE2 GLN A 152 19.589 -6.420 1.378 1.00 0.00 N ATOM 0 H GLN A 152 15.647 -5.850 5.146 1.00 0.00 H new ATOM 0 HA GLN A 152 17.054 -8.309 4.485 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.652 -5.358 4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 152 18.954 -6.525 4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 152 16.654 -7.280 2.535 1.00 0.00 H new ATOM 0 HG3 GLN A 152 17.274 -5.694 2.119 1.00 0.00 H new ATOM 0 HE21 GLN A 152 19.451 -5.419 1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 152 20.406 -6.755 0.867 1.00 0.00 H new ATOM 348 N LYS A 153 17.189 -7.061 7.376 1.00 0.00 N ATOM 349 CA LYS A 153 17.759 -7.170 8.709 1.00 0.00 C ATOM 350 C LYS A 153 17.102 -8.338 9.445 1.00 0.00 C ATOM 351 O LYS A 153 17.756 -9.338 9.742 1.00 0.00 O ATOM 352 CB LYS A 153 17.649 -5.836 9.449 1.00 0.00 C ATOM 353 CG LYS A 153 17.514 -6.055 10.957 1.00 0.00 C ATOM 354 CD LYS A 153 17.956 -4.814 11.733 1.00 0.00 C ATOM 355 CE LYS A 153 18.017 -5.099 13.236 1.00 0.00 C ATOM 356 NZ LYS A 153 17.486 -3.950 14.003 1.00 0.00 N ATOM 0 H LYS A 153 16.277 -6.606 7.338 1.00 0.00 H new ATOM 0 HA LYS A 153 18.825 -7.389 8.651 1.00 0.00 H new ATOM 0 HB2 LYS A 153 18.530 -5.228 9.244 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.786 -5.281 9.080 1.00 0.00 H new ATOM 0 HG2 LYS A 153 16.479 -6.292 11.202 1.00 0.00 H new ATOM 0 HG3 LYS A 153 18.117 -6.911 11.259 1.00 0.00 H new ATOM 0 HD2 LYS A 153 18.935 -4.490 11.381 1.00 0.00 H new ATOM 0 HD3 LYS A 153 17.262 -3.995 11.542 1.00 0.00 H new ATOM 0 HE2 LYS A 153 17.441 -5.995 13.466 1.00 0.00 H new ATOM 0 HE3 LYS A 153 19.047 -5.298 13.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 17.535 -4.160 15.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 18.053 -3.103 13.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 16.497 -3.779 13.732 1.00 0.00 H new ATOM 370 N ILE A 154 15.816 -8.175 9.721 1.00 0.00 N ATOM 371 CA ILE A 154 15.064 -9.204 10.418 1.00 0.00 C ATOM 372 C ILE A 154 14.892 -10.415 9.499 1.00 0.00 C ATOM 373 O ILE A 154 15.536 -11.444 9.696 1.00 0.00 O ATOM 374 CB ILE A 154 13.742 -8.638 10.943 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.954 -7.873 12.251 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.692 -9.742 11.089 1.00 0.00 C ATOM 377 CD1 ILE A 154 13.021 -8.390 13.347 1.00 0.00 C ATOM 0 H ILE A 154 15.276 -7.345 9.474 1.00 0.00 H new ATOM 0 HA ILE A 154 15.610 -9.546 11.297 1.00 0.00 H new ATOM 0 HB ILE A 154 13.361 -7.926 10.211 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.990 -7.976 12.573 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.775 -6.810 12.088 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.763 -9.313 11.464 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.513 -10.204 10.118 1.00 0.00 H new ATOM 0 HG23 ILE A 154 13.052 -10.496 11.789 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.193 -7.829 14.266 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.985 -8.263 13.033 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.219 -9.447 13.525 1.00 0.00 H new ATOM 384 N HIS A 155 14.020 -10.252 8.515 1.00 0.00 N ATOM 385 CA HIS A 155 13.756 -11.320 7.565 1.00 0.00 C ATOM 386 C HIS A 155 14.905 -11.406 6.559 1.00 0.00 C ATOM 387 O HIS A 155 14.779 -12.059 5.523 1.00 0.00 O ATOM 388 CB HIS A 155 12.394 -11.126 6.895 1.00 0.00 C ATOM 389 CG HIS A 155 11.355 -10.491 7.788 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.773 -11.157 8.852 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.803 -9.244 7.766 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.909 -10.339 9.436 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.928 -9.154 8.761 1.00 0.00 N ATOM 0 H HIS A 155 13.487 -9.397 8.355 1.00 0.00 H new ATOM 0 HA HIS A 155 13.705 -12.275 8.089 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.522 -10.507 6.007 1.00 0.00 H new ATOM 0 HB3 HIS A 155 12.025 -12.095 6.558 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.975 -12.115 9.138 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.038 -8.462 7.059 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.297 -10.570 10.296 1.00 0.00 H new